Chemical Components in the PDB

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1EC : Summary

Code

1EC

One-letter code

X

Molecule name

[(5R)-5-amino-5-carboxy-8-hydroxyoctyl](trihydroxy)borate(1-)

Systematic names

ProgramVersionName
ACDLabs 12.01 [(5R)-5-amino-5-carboxy-8-hydroxyoctyl](trihydroxy)borate(1-)
OpenEye OEToolkits 1.7.6 [(5R)-5-azanyl-5-carboxy-8-oxidanyl-octyl]-tris(oxidanyl)boranuide

Formula

C9 H21 B N O6

Formal charge

-1

Molecular weight

250.077 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(N)(CCCC[B-](O)(O)O)CCCO
SMILES CACTVS 3.370 N[C](CCCO)(CCCC[B-](O)(O)O)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 [B-](CCCCC(CCCO)(C(=O)O)N)(O)(O)O
Canonical SMILES CACTVS 3.370 N[C@@](CCCO)(CCCC[B-](O)(O)O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 [B-](CCCC[C@@](CCCO)(C(=O)O)N)(O)(O)O

IUPAC InChI

InChI=1S/C9H21BNO6/c11-9(8(13)14,5-3-7-12)4-1-2-6-10(15,16)17/h12,15-17H,1-7,11H2,(H,13,14)/q-1/t9-/m1/s1

IUPAC InChI key

NLSMSWJRKXBPCL-SECBINFHSA-N
1EC

wwPDB Information

Atom count

38 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-01-02

Last modified at

2013-03-15

Status

Released

Obsoleted

Not Assigned